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Information card for entry 4516669
Preview
| Coordinates | 4516669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C97 H81 N10 P2 Ru2 |
|---|---|
| Calculated formula | C97 H81 N10 P2 Ru2 |
| Title of publication | Mechanism of N,N,N-Amide Ruthenium(II) Hydride Mediated Acceptorless Alcohol Dehydrogenation: Inner-Sphere β-H Elimination versus Outer-Sphere Bifunctional Metal‒Ligand Cooperativity |
| Authors of publication | Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 9 |
| Pages of publication | 5468 |
| a | 13.7897 ± 0.0003 Å |
| b | 15.8415 ± 0.0003 Å |
| c | 19.6154 ± 0.0014 Å |
| α | 71.991 ± 0.005° |
| β | 73.73 ± 0.005° |
| γ | 81.086 ± 0.006° |
| Cell volume | 3900.9 ± 0.3 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1001 |
| Residual factor for significantly intense reflections | 0.0869 |
| Weighted residual factors for significantly intense reflections | 0.2298 |
| Weighted residual factors for all reflections included in the refinement | 0.2419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239439 (current) | 2019-11-24 | cif/ Adding structures of 4516662, 4516663, 4516664, 4516665, 4516666, 4516667, 4516668, 4516669, 4516670 via cif-deposit CGI script. |
4516669.cif |
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Users of the data should acknowledge the original authors of the
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